TiNbF6
Alexandria ALEXAlex-ID: agm070947982 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_1361_spg212
Nb2F5 TiF3 NbF5
2024-08-06 19:11:17.096457
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070947982).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm070947982
data_agm070947982
_cell_length_a 8.40046
_cell_length_b 8.40046
_cell_length_c 8.40046
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 592.80154
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti1 Ti 0.62500 0.62500 0.62500 1.00000
Ti2 Ti 0.87500 0.37500 0.12500 1.00000
Ti3 Ti 0.37500 0.12500 0.87500 1.00000
Ti4 Ti 0.12500 0.87500 0.37500 1.00000
Nb1 Nb 0.12500 0.12500 0.12500 1.00000
Nb2 Nb 0.37500 0.87500 0.62500 1.00000
Nb3 Nb 0.87500 0.62500 0.37500 1.00000
Nb4 Nb 0.62500 0.37500 0.87500 1.00000
F1 F 0.86528 0.62335 0.62479 1.00000
F2 F 0.63472 0.37665 0.12479 1.00000
F3 F 0.13472 0.12335 0.87521 1.00000
F4 F 0.36528 0.87665 0.37521 1.00000
F5 F 0.62479 0.86528 0.62335 1.00000
F6 F 0.12479 0.63472 0.37665 1.00000
F7 F 0.87521 0.13472 0.12335 1.00000
F8 F 0.37521 0.36528 0.87665 1.00000
F9 F 0.62335 0.62479 0.86528 1.00000
F10 F 0.37665 0.12479 0.63472 1.00000
F11 F 0.12335 0.87521 0.13472 1.00000
F12 F 0.87665 0.37521 0.36528 1.00000
F13 F 0.87335 0.61528 0.12521 1.00000
F14 F 0.62665 0.38472 0.62521 1.00000
F15 F 0.37335 0.88472 0.87479 1.00000
F16 F 0.12665 0.11528 0.37479 1.00000
F17 F 0.11528 0.37479 0.12665 1.00000
F18 F 0.88472 0.87479 0.37335 1.00000
F19 F 0.38472 0.62521 0.62665 1.00000
F20 F 0.61528 0.12521 0.87335 1.00000
F21 F 0.87479 0.37335 0.88472 1.00000
F22 F 0.37479 0.12665 0.11528 1.00000
F23 F 0.12521 0.87335 0.61528 1.00000
F24 F 0.62521 0.62665 0.38472 1.00000
